[
  {
    "molid": "mol25856",
    "smiles": "COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1",
        "std_free_energy": -6.005956649780273,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCN(COC)c1nc(N(COC)COC)nc([NH+](COC)COC)n1",
        "std_free_energy": -0.34557002782821655,
        "relative_population": 0.5977504357776181
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCN(COC)c1nc(N(COC)COC)[nH+]c(N(COC)COC)n1",
        "std_free_energy": 0.050530605018138885,
        "relative_population": 0.4022495642223819
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]